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Pr6Cd(GeSe7)2

Alexandria ALEX

Alex-ID: agm020279766 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Pr6Cd(GeSe7)2
Alex-ID
agm020279766
Elements
4
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
615.42
ų
Cell a
10.7786
Å
Cell b
10.7786
Å
Cell c
6.1168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Cd(GeSe7)2
Pr
6.00 · 26.1%
Cd
1.00 · 4.3%
Ge
2.00 · 8.7%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.3688
eV/atom
Corrected total energy
-119.2138
eV
Raw total energy
-119.2138
eV

Electronic Structure

Indirect band gap
1.3957
eV
Direct band gap
1.5433
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D14_0_spg143

Decomposition

Pr8Se15 Pr6Ge3Se14 CdSe Pr2Se3

Computed at

2024-11-07 10:59:23.741814

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020279766).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm020279766
data_agm020279766
_cell_length_a     10.77856
_cell_length_b     10.77856
_cell_length_c     6.11676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       615.42286
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.20553 0.89525 0.25315 1.00000
  Pr2 Pr 0.68972 0.79447 0.25315 1.00000
  Pr3 Pr 0.10475 0.31028 0.25315 1.00000
  Pr4 Pr 0.46157 0.43811 0.75482 1.00000
  Pr5 Pr 0.97653 0.53843 0.75482 1.00000
  Pr6 Pr 0.56189 0.02347 0.75482 1.00000
  Cd1 Cd 0.33333 0.66667 0.49147 1.00000
  Ge1 Ge 0.00000 0.00000 0.83524 1.00000
  Ge2 Ge 0.66667 0.33333 0.34161 1.00000
  Se1 Se 0.00000 0.00000 0.45085 1.00000
  Se2 Se 0.66667 0.33333 0.95642 1.00000
  Se3 Se 0.07518 0.57476 0.24161 1.00000
  Se4 Se 0.49958 0.92482 0.24161 1.00000
  Se5 Se 0.42524 0.50042 0.24161 1.00000
  Se6 Se 0.59140 0.76077 0.72977 1.00000
  Se7 Se 0.16937 0.40860 0.72977 1.00000
  Se8 Se 0.23923 0.83063 0.72977 1.00000
  Se9 Se 0.85045 0.08273 0.99623 1.00000
  Se10 Se 0.23228 0.14955 0.99623 1.00000
  Se11 Se 0.91727 0.76772 0.99623 1.00000
  Se12 Se 0.81625 0.25026 0.50050 1.00000
  Se13 Se 0.43401 0.18375 0.50050 1.00000
  Se14 Se 0.74974 0.56599 0.50050 1.00000
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